Transition state geometry prediction using molecular group contributions

Transition state geometry prediction using molecular group contributions.

Detailed kinetic models to aid the understanding of complex chemical systems require many thousands of reaction rate coefficients, most of which are estimated, some quite approximately and with unknown uncertainties. This motivates the development of high-throughput methods to determine rate coefficients via transition state theory calculations, which requires the automatic prediction of transi...

Prediction of folding rates and transition-state placement from native-state geometry.

A variety of experimental and theoretical studies have established that the folding process of monomeric proteins is strongly influenced by the topology of the native state. In particular, folding times have been shown to correlate well with the contact order, a measure of contact locality. Our investigation focuses on identifying additional topologic properties that correlate with experimental...

Ballistic missile trajectory prediction using a state transition matrix

A method for the determination of the trajectory of a ballistic missile over a rotating, spherical Earth given only the launch position and impact point has been developed. The iterative solution presented uses a state transition matrix to correct the initial conditions of the ballistic missile state vector based upon deviations from a desired set of final conditions. A six-degree-of-freedom si...

Prediction of Relaxed Woven Fabric Geometry Using Energy Method

Catalysis: transition-state molecular recognition?

THE KEY TO UNDERSTANDING THE FUNDAMENTAL PROCESSES OF CATALYSIS IS THE TRANSITION STATE (TS): indeed, catalysis is a transition-state molecular recognition event. Practical objectives, such as the design of TS analogues as potential drugs, or the design of synthetic catalysts (including catalytic antibodies), require prior knowledge of the TS structure to be mimicked. Examples, both old and new...